2-(prop-2-yn-1-yloxy)pyridine-3-carboxylic acid

• ChemBase ID: 271532
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: c1(C(=O)O)c(nccc1)OCC#C
• Canonical SMILES: C#CCOc1ncccc1C(=O)O
• InChI: InChI=1S/C9H7NO3/c1-2-6-13-8-7(9(11)12)4-3-5-10-8/h1,3-5H,6H2,(H,11,12)
• InChIKey: QRHLPARKJBIUDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-yn-1-yloxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(prop-2-yn-1-yloxy)pyridine-3-carboxylic acid
• Synonyms: 2-(prop-2-yn-1-yloxy)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD10690670
• PubChem SID: 164327442
• PubChem CID: 33788420

CALCULATED PROPERTIES

• Acid pKa: 4.4314675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.026054358
• LogD (pH = 7.4): -1.7866668
• Log P: 1.0780256
• Molar Refractivity: 45.5142 cm^3
• Polarizability: 16.922781 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 1.753

Product Information

• Purity: 95%